3,3-dimethyl-1-({5-[(2-methyl-1-benzothiophen-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea

• ChemBase编号: 440357
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(c(sc2c1cccc2)C)CN1Cc2n(nc(c2)CNC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C20H25N5OS/c1-14-18(17-6-4-5-7-19(17)27-14)13-24-8-9-25-16(12-24)10-15(22-25)11-21-20(26)23(2)3/h4-7,10H,8-9,11-13H2,1-3H3,(H,21,26)
• InChIKey: JLOJFWPIKKNKCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-({5-[(2-methyl-1-benzothiophen-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
• IUPAC传统名: 3,3-dimethyl-1-({5-[(2-methyl-1-benzothiophen-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
• 别名: N,N-dimethyl-N'-({5-[(2-methyl-1-benzothien-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.872775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8607536
• LogD (pH = 7.4): 2.2969801
• Log P: 2.477231
• 摩尔折射率: 120.2867 cm^3
• 极化性: 42.4366 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.44
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4